9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane

C16H23NO4S — CID 91907682

IUPAC9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
SMILESCOC1CCOC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C16H23NO4S/c1-20-14-7-12-21-16(13-14)8-10-17(11-9-16)22(18,19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyFGCXPVGGVGXSGK-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.04
Rot. Bonds3

About 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane

9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91907682) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91907682
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
SMILESCOC1CCOC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C16H23NO4S/c1-20-14-7-12-21-16(13-14)8-10-17(11-9-16)22(18,19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
InChIKeyFGCXPVGGVGXSGK-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane (CID 91907682) is 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane is COC1CCOC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is FGCXPVGGVGXSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-20-14-7-12-21-16(13-14)8-10-17(11-9-16)22(18,19)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane?
9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 325.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91907682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).